From ad70dbd640a08cfc1f8e66a98f2f84805087dcd2 Mon Sep 17 00:00:00 2001
From: rieger <rieger@fhi-berlin.mpg.de>
Date: Wed, 28 May 2008 14:48:42 +0200
Subject: [PATCH] changed parsing again

surface parsing seems to be not working properly
adsorbate parsing results in error message
maybe an issue of << operator redefinition
---
 LatticeParser.cpp     |  4 ++--
 StructureParser.cpp   |  5 ++++-
 cluster_expansion.cpp | 17 ++++++++++++-----
 interactions.ini      | 14 +++++++-------
 structure.ini         |  2 +-
 5 files changed, 26 insertions(+), 16 deletions(-)

diff --git a/LatticeParser.cpp b/LatticeParser.cpp
index 591e0a7..17871fe 100644
--- a/LatticeParser.cpp
+++ b/LatticeParser.cpp
@@ -27,7 +27,7 @@ LatticeParser::LatticeParser(const char *ini_file)
 	ASSIGN_KEY("UnitCellSizeX", UnitCellSizeX);
 	ASSIGN_KEY("UnitCellSizeY", UnitCellSizeY);
 	ASSIGN_KEY("GranularityX", GranularityX);
-	ASSIGN_KEY("GranilarityY", GranularityY);
+	ASSIGN_KEY("GranularityY", GranularityY);
 #undef ASSIGN_KEY
 
 	if (_lattice.UnitCellSizeX < 1 || _lattice.UnitCellSizeY < 1 || 
@@ -89,7 +89,7 @@ LatticeParser::LatticeParser(const char *ini_file)
 			_lattice._symmetryOperations.directions.push_back(Direction(x_frac, y_frac));
 	}
 
-	// _lattice.extendUnitCell();
+	_lattice.extendUnitCell();
 }
 
 Lattice LatticeParser::getLattice()
diff --git a/StructureParser.cpp b/StructureParser.cpp
index 927e688..c53eeca 100644
--- a/StructureParser.cpp
+++ b/StructureParser.cpp
@@ -13,17 +13,20 @@
 StructureParser::StructureParser(const char *ini_file_structure, const char *ini_file_interactions)
 	: _ini_structure(false, true, false)
 {
+	/*
+	// Parse Lattice Structure
 	LatticeParser latticeParser(ini_file_structure);
 	_structure.lattice = latticeParser.getLattice();
 	cout << _structure.lattice;
 	
+	// Parse Interactions
 	InteractionsParser interactionsParser(ini_file_interactions);
 	_structure.interactions = interactionsParser.getInteractions();
 
 	cout << "interactions (before assessment):" << endl << _structure.interactions << endl;
 	_structure.lattice.assessInteractions(_structure.interactions);
 	cout << "interactions (after assessment):" << endl << _structure.interactions;
-	
+	*/
 	// Parse Structure Energetics
 	SI_Error rc = _ini_structure.LoadFile(ini_file_structure);
 	if (rc < 0) 
diff --git a/cluster_expansion.cpp b/cluster_expansion.cpp
index 45f24d3..a321873 100644
--- a/cluster_expansion.cpp
+++ b/cluster_expansion.cpp
@@ -10,7 +10,7 @@
 
 #include <iostream>
 
-/*
+
 #include "Lattice.h"
 #include "LatticeParser.h"
 
@@ -18,7 +18,7 @@
 #include "InteractionsParser.h"
 
 #include "SymmetryOperations.h"
-*/
+
 
 #include "Structure.h"
 #include "StructureParser.h"
@@ -41,23 +41,30 @@ int main(int argc, char* argv[])
 		usage(*argv);
 
 	try {
-		/*
+		
+		cout << "parsing lattice" << endl;
 		LatticeParser latticeParser(argv[1]);
 		Lattice lattice = latticeParser.getLattice();
+		cout << "parsed!!" << endl;
 		cout << lattice;
-	
+		
+		cout << "parsing interactions" << endl;
 		InteractionsParser interactionsParser(argv[2]);
 		Interactions interactions = interactionsParser.getInteractions();
 
 		cout << "interactions (before assessment):" << endl << interactions << endl;
 		lattice.assessInteractions(interactions);
 		cout << "interactions (after assessment):" << endl << interactions;
-		*/
+		
 		
 		
 		StructureParser structureParser(argv[1], argv[2]);
 		Structure structure = structureParser.getStructure();
 		
+		cout << structure.lattice << endl;
+		
+		cout << structure.onSiteEnergy << endl;
+		
 
 	}
 	catch (exception& e) {
diff --git a/interactions.ini b/interactions.ini
index 47a75f4..6e13b29 100644
--- a/interactions.ini
+++ b/interactions.ini
@@ -6,17 +6,17 @@
 ;
 
 [Interactions]
-pair = 0.5/0, Vp1
-pair = 0.5/0.5, Vp2
-pair = 0.5/0.5, Vp2_across
+pair = 1/0, Vp1
+pair = 1/1, Vp2
+pair = 1/1, Vp2_across
 
 ; Trio Interaction Parameters: Vtr, Vtr112,	Vtr112across, Vtr2,	Vtr2across,	Vtr22across3, Vtr214, Vtr214across,
 ; Vtr3, Vtr13, Vtr335, Vtr335across, Vtr223across, Vtr134, Vtr237, Vtr237across
 ;
-trio = 0.5/0, 0.5/0.5, Vtr1
-trio = 0.5/0.5, 0/0.5, Vtr112
-trio = 0.5/0.5, 0/0.5
-trio = 0.5/0.5, 0/0.5, Vtr223acc
+trio = 1/0, 1/1, Vtr1
+trio = 1/1, 0/1, Vtr112
+trio = 1/1, 0/1
+trio = 1/1, 0/1, Vtr223acc
 
 ;trio = 
 ;
diff --git a/structure.ini b/structure.ini
index 46f3660..25040ff 100644
--- a/structure.ini
+++ b/structure.ini
@@ -4,7 +4,7 @@
 ; General Parameter section for the simulation
 ; [SimulationParameters]
 
-; Definition of Unit Cell (SizeX, SizeY) and lattice mesh to be mapped on cell (Longitude, Latitude)
+; Definition of Unit Cell (SizeX, SizeY) and lattice mesh to be mapped on cell (GranularityX,GranularityY)
 [UnitCell]
 UnitCellSizeX = 1
 UnitCellSizeY = 1
-- 
2.11.4.GIT